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<hr><h1>tbintv3.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// tbintv3.h</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</font>
00005 <font class="comment">//</font>
00006 <font class="comment">// Author: Curtis Janssen <cljanss@limitpt.com></font>
00007 <font class="comment">// Maintainer: LPS</font>
00008 <font class="comment">//</font>
00009 <font class="comment">// This file is part of the SC Toolkit.</font>
00010 <font class="comment">//</font>
00011 <font class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</font>
00012 <font class="comment">// it under the terms of the GNU Library General Public License as published by</font>
00013 <font class="comment">// the Free Software Foundation; either version 2, or (at your option)</font>
00014 <font class="comment">// any later version.</font>
00015 <font class="comment">//</font>
00016 <font class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</font>
00017 <font class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</font>
00018 <font class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</font>
00019 <font class="comment">// GNU Library General Public License for more details.</font>
00020 <font class="comment">//</font>
00021 <font class="comment">// You should have received a copy of the GNU Library General Public License</font>
00022 <font class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</font>
00023 <font class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</font>
00024 <font class="comment">//</font>
00025 <font class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</font>
00026 <font class="comment">//</font>
00027
00028 <font class="preprocessor">#ifndef _chemistry_qc_intv3_tbintv3_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_intv3_tbintv3_h</font>
00030 <font class="preprocessor"></font>
00031 <font class="preprocessor">#include <chemistry/qc/basis/tbint.h></font>
00032 <font class="preprocessor">#include <chemistry/qc/intv3/int2e.h></font>
00033
00034 <font class="keyword">namespace </font>sc {
00035
<a name="l00037"></a><a class="code" href="class_sc__TwoBodyIntV3.html">00037</a> <font class="keyword">class </font>TwoBodyIntV3 : <font class="keyword">public</font> TwoBodyInt {
00038 <font class="keyword">protected</font>:
00039 Ref<Int2eV3> int2ev3_;
00040
00041 <font class="keyword">public</font>:
00042 TwoBodyIntV3(Integral*integral,
00043 <font class="keyword">const</font> Ref<GaussianBasisSet>&b1,
00044 <font class="keyword">const</font> Ref<GaussianBasisSet>&b2,
00045 <font class="keyword">const</font> Ref<GaussianBasisSet>&b3,
00046 <font class="keyword">const</font> Ref<GaussianBasisSet>&b4,
00047 size_t storage);
00048 ~TwoBodyIntV3();
00049
00050 <font class="keywordtype">int</font> <a class="code" href="class_sc__TwoBodyIntV3.html#a2">log2_shell_bound</a>(<font class="keywordtype">int</font>,<font class="keywordtype">int</font>,<font class="keywordtype">int</font>,<font class="keywordtype">int</font>);
00051 <font class="keywordtype">void</font> <a class="code" href="class_sc__TwoBodyIntV3.html#a3">compute_shell</a>(<font class="keywordtype">int</font>,<font class="keywordtype">int</font>,<font class="keywordtype">int</font>,<font class="keywordtype">int</font>);
00052
00053 size_t storage_used()<font class="keyword"> </font>{ <font class="keywordflow">return</font> int2ev3_->storage_used(); }
00054 <font class="keywordtype">void</font> <a class="code" href="class_sc__TwoBodyIntV3.html#a5">set_integral_storage</a>(size_t storage);
00055 };
00056
<a name="l00059"></a><a class="code" href="class_sc__TwoBodyDerivIntV3.html">00059</a> <font class="keyword">class </font>TwoBodyDerivIntV3 : <font class="keyword">public</font> TwoBodyDerivInt {
00060 <font class="keyword">protected</font>:
00061 Ref<Int2eV3> int2ev3_;
00062
00063 <font class="keyword">public</font>:
00064 TwoBodyDerivIntV3(Integral*integral,
00065 <font class="keyword">const</font> Ref<GaussianBasisSet>&b1,
00066 <font class="keyword">const</font> Ref<GaussianBasisSet>&b2,
00067 <font class="keyword">const</font> Ref<GaussianBasisSet>&b3,
00068 <font class="keyword">const</font> Ref<GaussianBasisSet>&b4,
00069 size_t storage);
00070 ~TwoBodyDerivIntV3();
00071
00072 <font class="keywordtype">int</font> <a class="code" href="class_sc__TwoBodyDerivIntV3.html#a2">log2_shell_bound</a>(<font class="keywordtype">int</font>,<font class="keywordtype">int</font>,<font class="keywordtype">int</font>,<font class="keywordtype">int</font>);
00073 <font class="keywordtype">void</font> <a class="code" href="class_sc__TwoBodyDerivIntV3.html#a3">compute_shell</a>(<font class="keywordtype">int</font>,<font class="keywordtype">int</font>,<font class="keywordtype">int</font>,<font class="keywordtype">int</font>,DerivCenters&);
00074
00075 size_t storage_used()<font class="keyword"> </font>{ <font class="keywordflow">return</font> int2ev3_->storage_used(); }
00076 };
00077
00078 }
00079
00080 <font class="preprocessor">#endif</font>
00081 <font class="preprocessor"></font>
00082 <font class="comment">// Local Variables:</font>
00083 <font class="comment">// mode: c++</font>
00084 <font class="comment">// c-file-style: "CLJ"</font>
00085 <font class="comment">// End:</font>
</div></pre><hr>
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